tert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate

C27H33Cl2N3O9S2 — CID 68820965

IUPACtert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
SMILESCN(C)C(=O)Oc1ccc(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)C2CS(=O)(=O)CCN2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C27H33Cl2N3O9S2/c1-27(2,3)41-25(34)23(14-17-6-8-18(9-7-17)40-26(35)31(4)5)32(24(33)22-16-42(36,37)13-12-30-22)43(38,39)19-10-11-20(28)21(29)15-19/h6-11,15,22-23,30H,12-14,16H2,1-5H3/t22?,23-/m0/s1
InChIKeyMYPVHFRKMFPAPK-WCSIJFPASA-N
MW678.61 g/mol
LogP2.91
Rot. Bonds8

About tert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate

tert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate (PubChem CID 68820965) has the molecular formula C27H33Cl2N3O9S2 and a molecular weight of 678.61 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
PubChem CID68820965
Molecular FormulaC27H33Cl2N3O9S2
Molecular Weight678.61 g/mol
Exact Mass677.10
IUPAC Nametert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
SMILESCN(C)C(=O)Oc1ccc(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)C2CS(=O)(=O)CCN2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C27H33Cl2N3O9S2/c1-27(2,3)41-25(34)23(14-17-6-8-18(9-7-17)40-26(35)31(4)5)32(24(33)22-16-42(36,37)13-12-30-22)43(38,39)19-10-11-20(28)21(29)15-19/h6-11,15,22-23,30H,12-14,16H2,1-5H3/t22?,23-/m0/s1
InChIKeyMYPVHFRKMFPAPK-WCSIJFPASA-N
XLogP2.91
TPSA156.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.61
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate (CID 68820965) is tert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate is CN(C)C(=O)Oc1ccc(C[C@@H](C(=O)OC(C)(C)C)N(C(=O)C2CS(=O)(=O)CCN2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?
The InChIKey is MYPVHFRKMFPAPK-WCSIJFPASA-N. The full InChI is InChI=1S/C27H33Cl2N3O9S2/c1-27(2,3)41-25(34)23(14-17-6-8-18(9-7-17)40-26(35)31(4)5)32(24(33)22-16-42(36,37)13-12-30-22)43(38,39)19-10-11-20(28)21(29)15-19/h6-11,15,22-23,30H,12-14,16H2,1-5H3/t22?,23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate?
tert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate has a molecular weight of 678.61 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3,4-dichlorophenyl)sulfonyl-(1,1-dioxo-1,4-thiazinane-3-carbonyl)amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate is sourced from PubChem (CID 68820965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).